PubChemLite - Ns00117322 (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC12CCC3(C(C=CC(=O)C3(C1(CC4=C(O2)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)(C)CO)O

InChI

InChI=1S/C28H30O10/c1-24(13-29)6-5-21(30)26(3)27(24,32)8-7-25(2)28(26,33)12-16-18(38-25)11-17(37-23(16)31)15-9-19(34-4)22-20(10-15)35-14-36-22/h5-6,9-11,29,32-33H,7-8,12-14H2,1-4H3

InChIKey

DNMPMGBSBIYLIH-UHFFFAOYSA-N

Compound name

1,7-dihydroxy-6-(hydroxymethyl)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,10-trimethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.19118	214.3
[M+Na]+	549.17312	224.9
[M-H]-	525.17662	223.2
[M+NH4]+	544.21772	227.9
[M+K]+	565.14706	226.8
[M+H-H2O]+	509.18116	205.7
[M+HCOO]-	571.18210	217.2
[M+CH3COO]-	585.19775	222.4
[M+Na-2H]-	547.15857	221.6
[M]+	526.18335	222.0
[M]-	526.18445	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

214.3

[M+Na]+

549.17312

224.9

[M-H]-

525.17662

223.2

[M+NH4]+

544.21772

227.9

[M+K]+

565.14706

226.8

[M+H-H2O]+

509.18116

205.7

[M+HCOO]-

571.18210

217.2

[M+CH3COO]-

585.19775

222.4

[M+Na-2H]-

547.15857

221.6

[M]+

526.18335

222.0

[M]-

526.18445

222.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe